Fan Qingyang, Chai Changchun, Wei Qun, Yang Yintang
Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071, China.
School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071, China.
Materials (Basel). 2016 Apr 30;9(5):333. doi: 10.3390/ma9050333.
A systematic investigation of structural, mechanical, anisotropic, and electronic properties of SiC₂ and SiC₄ at ambient pressure using the density functional theory with generalized gradient approximation is reported in this work. Mechanical properties, , the elastic constants and elastic modulus, have been successfully obtained. The anisotropy calculations show that SiC₂ and SiC₄ are both anisotropic materials. The features in the electronic band structures of SiC₂ and SiC₄ are analyzed in detail. The biggest difference between SiC₂ and SiC₄ lies in the universal elastic anisotropy index and band gap. SiC₂ has a small universal elastic anisotropy index value of 0.07, while SiC₂ has a much larger universal elastic anisotropy index value of 0.21, indicating its considerable anisotropy compared with SiC₂. Electronic structures of SiC₂ and SiC₄ are calculated by using hybrid functional HSE06. The calculated results show that SiC₂ is an indirect band gap semiconductor, while SiC₄ is a quasi-direct band gap semiconductor.
本文报道了一项利用广义梯度近似密度泛函理论对常压下SiC₂和SiC₄的结构、力学、各向异性和电子性质进行的系统研究。成功获得了力学性能，即弹性常数和弹性模量。各向异性计算表明，SiC₂和SiC₄均为各向异性材料。详细分析了SiC₂和SiC₄电子能带结构的特征。SiC₂和SiC₄之间最大的区别在于通用弹性各向异性指数和带隙。SiC₂的通用弹性各向异性指数值较小，为0.07，而SiC₄的通用弹性各向异性指数值大得多，为0.21，表明与SiC₂相比，其各向异性相当大。采用杂化泛函HSE06计算了SiC₂和SiC₄的电子结构。计算结果表明，SiC₂是间接带隙半导体，而SiC₄是准直接带隙半导体。
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